UUS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.22Å | |
| C2 | O1 | sing | 1.43Å | 1.39Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C | C6 | sing | 1.40Å | 1.47Å | |
| C | N | sing | 1.35Å | 1.43Å | |
| C6 | C5 | doub | 1.37Å | 1.35Å | |
| C1 | N | sing | 1.46Å | 1.46Å | |
| N | C3 | sing | 1.36Å | 1.38Å | |
| C5 | BR | sing | 1.89Å | 1.94Å | |
| C5 | C4 | sing | 1.40Å | 1.41Å | |
| C3 | C4 | doub | 1.35Å | 1.36Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C6 | 125.1° | 119.9° |
| O | C | N | 118.5° | 120.0° |
| O1 | C2 | C1 | 108.7° | 109.5° |
| O1 | C2 | H5 | 109.7° | 109.4° |
| O1 | C2 | H6 | 109.7° | 109.5° |
| C2 | O1 | H8 | 109.5° | 114.0° |
| C2 | C1 | N | 110.1° | 109.5° |
| C2 | C1 | H3 | 109.3° | 109.4° |
| C2 | C1 | H4 | 109.3° | 109.5° |
| C1 | C2 | H5 | 109.7° | 109.5° |
| C1 | C2 | H6 | 109.6° | 109.5° |
| C6 | C | N | 116.4° | 120.1° |
| C | C6 | C5 | 118.1° | 119.3° |
| C | C6 | H2 | 121.0° | 120.4° |
| C | N | C1 | 119.0° | 119.6° |
| C | N | C3 | 122.3° | 120.8° |
| C6 | C5 | BR | 120.8° | 120.4° |
| C6 | C5 | C4 | 123.8° | 119.2° |
| C5 | C6 | H2 | 120.9° | 120.3° |
| C1 | N | C3 | 118.6° | 119.6° |
| N | C1 | H3 | 109.3° | 109.5° |
| N | C1 | H4 | 109.3° | 109.5° |
| N | C3 | C4 | 120.2° | 120.7° |
| N | C3 | H7 | 119.9° | 119.7° |
| BR | C5 | C4 | 115.3° | 120.4° |
| C5 | C4 | C3 | 119.1° | 119.9° |
| C5 | C4 | H1 | 120.4° | 120.0° |
| C3 | C4 | H1 | 120.5° | 120.1° |
| C4 | C3 | H7 | 119.9° | 119.6° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C6 | N | 179.5° | 179.9° |
| O | C | C6 | C5 | 179.6° | 180.0° |
| O | C | N | C1 | 7.8° | 0.3° |
| O | C | N | C3 | 177.5° | 179.7° |
| O | C | C6 | H2 | 0.4° | 0.0° |
| O1 | C2 | C1 | H5 | 119.9° | 120.0° |
| O1 | C2 | C1 | H6 | 119.9° | 120.0° |
| O1 | C2 | C1 | N | 64.9° | 65.0° |
| O1 | C2 | C1 | H3 | 175.0° | 55.0° |
| O1 | C2 | C1 | H4 | 55.2° | 175.0° |
| O1 | C2 | H5 | H6 | 120.4° | 120.0° |
| C2 | C1 | N | C | 78.2° | 90.6° |
| C2 | C1 | N | H3 | 120.1° | 120.0° |
| C2 | C1 | N | H4 | 120.1° | 120.0° |
| C2 | C1 | N | C3 | 96.6° | 90.0° |
| C2 | C1 | H3 | H4 | 119.7° | 120.0° |
| C1 | C2 | H5 | H6 | 120.3° | 120.0° |
| C1 | C2 | O1 | H8 | 180.0° | 180.0° |
| C | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | C | N | C1 | 171.7° | 179.8° |
| C6 | C | N | C3 | 2.9° | 0.3° |
| C | C6 | C5 | BR | 173.1° | 180.0° |
| C | C6 | C5 | C4 | 2.7° | 0.0° |
| N | C | C6 | C5 | 0.0° | 0.1° |
| C | N | C1 | C3 | 174.8° | 179.4° |
| C | N | C3 | C4 | 3.1° | 0.6° |
| N | C | C6 | H2 | 179.9° | 180.0° |
| C | N | C1 | H3 | 41.9° | 29.4° |
| C | N | C1 | H4 | 161.7° | 149.4° |
| C | N | C3 | H7 | 176.9° | 180.0° |
| C6 | C5 | BR | C4 | 176.2° | 180.0° |
| C6 | C5 | C4 | C3 | 2.7° | 0.2° |
| C6 | C5 | C4 | H1 | 177.3° | 180.0° |
| C1 | N | C3 | C4 | 171.6° | 180.0° |
| N | C1 | H3 | H4 | 119.7° | 120.0° |
| N | C1 | C2 | H5 | 55.0° | 175.0° |
| N | C1 | C2 | H6 | 175.2° | 55.0° |
| C1 | N | C3 | H7 | 8.4° | 0.6° |
| N | C3 | C4 | C5 | 0.3° | 0.5° |
| N | C3 | C4 | H7 | 180.0° | 179.4° |
| N | C3 | C4 | H1 | 179.7° | 179.7° |
| C3 | N | C1 | H3 | 143.2° | 150.0° |
| C3 | N | C1 | H4 | 23.4° | 30.0° |
| BR | C5 | C4 | C3 | 173.3° | 179.8° |
| BR | C5 | C4 | H1 | 6.6° | 0.0° |
| BR | C5 | C6 | H2 | 6.9° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | H2 | 177.3° | 180.0° |
| C5 | C4 | C3 | H7 | 179.7° | 179.9° |
| H1 | C4 | C3 | H7 | 0.3° | 0.3° |
| H3 | C1 | C2 | H5 | 65.1° | 65.0° |
| H3 | C1 | C2 | H6 | 55.1° | 175.0° |
| H4 | C1 | C2 | H5 | 175.1° | 55.0° |
| H4 | C1 | C2 | H6 | 64.7° | 65.0° |
| H5 | C2 | O1 | H8 | 60.1° | 60.0° |
| H6 | C2 | O1 | H8 | 60.1° | 60.0° |
